Einecs 270-931-7 (C23H16N4O8S)

Structural Information

Molecular Formula

SMILES

C1C=C(C(=O)C2=C1C(=CC=C2)S(=O)(=O)OC3=CC=C(C=C3)C(=O)C4=C(C(=C(C=C4)O)O)O)N=NN=N

InChI

InChI=1S/C23H16N4O8S/c24-26-27-25-17-10-8-14-15(21(17)30)2-1-3-19(14)36(33,34)35-13-6-4-12(5-7-13)20(29)16-9-11-18(28)23(32)22(16)31/h1-7,9-11,24,28,31-32H,8H2

InChIKey

WVRFNJXNBZHDGZ-UHFFFAOYSA-N

Compound name

[4-(2,3,4-trihydroxybenzoyl)phenyl] 6-(diazenyldiazenyl)-5-oxo-8H-naphthalene-1-sulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	509.076156	210.5
[M+Na]+	531.058098	215.9
[M-H]-	507.061604	220.8
[M+NH4]+	526.102703	215.8
[M+K]+	547.032038	213.4
[M+H-H2O]+	491.066140	199.7
[M+HCOO]-	553.067081	229.2
[M+CH3COO]-	567.082731	251.3
[M+Na-2H]-	529.043546	216.9
[M]+	508.06833142	215.2
[M]-	508.06942858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.076156

210.5

[M+Na]+

531.058098

215.9

[M-H]-

507.061604

220.8

[M+NH4]+

526.102703

215.8

[M+K]+

547.032038

213.4

[M+H-H2O]+

491.066140

199.7

[M+HCOO]-

553.067081

229.2

[M+CH3COO]-

567.082731

251.3

[M+Na-2H]-

529.043546

216.9

[M]+

508.06833142

215.2

[M]-

508.06942858

215.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 270-931-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe